| Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method S Khuttan, J Wu, S Azimi, RK Pal, E Gallicchio Journal of Chemical Information and Modeling, 2022 | 36 | 2022 |
| Alchemical Transfer Approach to Absolute Binding Free Energy Estimation S Khuttan, J Wu, S Azimi, N Deng, E Gallicchio Journal of Chemical Theory and Computation, 2021 | 34 | 2021 |
| Alchemical transformations for concerted hydration free energy estimation with explicit solvation S Khuttan, S Azimi, JZ Wu, E Gallicchio The Journal of Chemical Physics 154 (5), 2021 | 20 | 2021 |
| Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge S Azimi, JZ Wu, S Khuttan, T Kurtzman, N Deng, E Gallicchio Journal of computer-aided molecular design 36 (1), 63-76, 2022 | 13 | 2022 |
| Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge S Khuttan, S Azimi, JZ Wu, S Dick, C Wu, H Xu, E Gallicchio Phys. Chem. Chem. Phys. 25 (2023), 24364-24376, 2023 | 12 | 2023 |
| Machine learning guided AQFEP: a fast and efficient absolute free energy perturbation solution for virtual screening JE Crivelli-Decker, Z Beckwith, G Tom, L Le, S Khuttan, R Salomon-Ferrer, ... Journal of Chemical Theory and Computation 20 (16), 7188-7198, 2024 | 8 | 2024 |
| What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling S Khuttan, E Gallicchio Journal of Chemical Theory and Computation 20 (3), 1489-1501, 2024 | 6 | 2024 |
Emilio GallicchioCUNY Brooklyn Collegeبريد إلكتروني تم التحقق منه على brooklyn.cuny.edu